Using protochirons for three-dimensional coding of certain chemical structures.

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For three-dimensional coding (including enantiomerism) of staggered paths and circuits on the diamond
lattice, or paths/circuits with angles 90° or 180° on the cubic lattice, use is made of the previously defined
paths-3 (paths of length three bonds defining two intersecting planes). The two cases mentioned above are
examined and exemplified. In the diamond lattice there are three kinds of diamond-paths-3: one is achiral
(Z) and two are chiral and enantiomeric (R and S). In the cubic lattice there are six kinds of orthopaths-3,
of which only two are chiral and enantiomeric (R and S) and four are achiral (I, L, U, and Z). The chiral
paths-3 are the previously defined protochirons in the respective lattice. Coding ascribes to each bond the
letter that would characterize it if it were the central bond of an isolated path-3. To obtain a unique code out
of several equally correct ones it is proposed to use the convention of inverse alphabetic priority in the
above system of letters.
Titel in ÜbersetzungVerwendung von Protochirons für dreidimensionale Codierung bestimmter chemischer Strukturen.
OriginalspracheEnglisch
ZeitschriftJournal of Chemical Information and Computer Science
Jahrgang41
Ausgabenummer5
Seiten (von - bis)1145-1149
Anzahl der Seiten5
ISSN0095-2338
DOIs
PublikationsstatusErschienen - 21.08.2001
Extern publiziertJa

DOI